3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione

C18H14ClN5S — CID 90670237

IUPAC3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2nc(=S)n1N
InChIInChI=1S/C18H14ClN5S/c19-12-8-6-11(7-9-12)15-10-14-16(20)24(21)18(25)22-17(14)23(15)13-4-2-1-3-5-13/h1-10H,20-21H2
InChIKeyJUXDKKFYMRFMKL-UHFFFAOYSA-N
MW367.87 g/mol
LogP4.17
Rot. Bonds2

About 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione

3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 90670237) has the molecular formula C18H14ClN5S and a molecular weight of 367.87 g/mol. Its IUPAC name is 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID90670237
Molecular FormulaC18H14ClN5S
Molecular Weight367.87 g/mol
Exact Mass367.07
IUPAC Name3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2nc(=S)n1N
InChIInChI=1S/C18H14ClN5S/c19-12-8-6-11(7-9-12)15-10-14-16(20)24(21)18(25)22-17(14)23(15)13-4-2-1-3-5-13/h1-10H,20-21H2
InChIKeyJUXDKKFYMRFMKL-UHFFFAOYSA-N
XLogP4.17
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 742321
4,5-Bis(4-chlorophenyl)-4h-1,2,4-triazole-3-thiol
CID 789064
5-(4-Chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazole-3-thiol
CID 764328
5-(4-Chlorophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 736518
5-(3-chlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 692215
4-Chloro-N,N'-diphenyl-benzamidine
CID 469590
4-Amino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione
CID 90670223
4-Amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670234
3,4-Diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670236
3,4-Diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670238
5-(4-Chlorophenyl)-4-(2,4-difluorophenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 154162635

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (CID 90670237) is 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is Nc1c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2nc(=S)n1N.
What is the InChIKey of 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is JUXDKKFYMRFMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5S/c19-12-8-6-11(7-9-12)15-10-14-16(20)24(21)18(25)22-17(14)23(15)13-4-2-1-3-5-13/h1-10H,20-21H2.
What are the key properties of 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 367.87 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 90670237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).